N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid

C14H20BrNO5 — CID 2934139

IUPACN-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18BrNO.C2H2O4/c1-3-10(2)14-7-8-15-12-6-4-5-11(13)9-12;3-1(4)2(5)6/h4-6,9-10,14H,3,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJAIEMATEQQCBZ-UHFFFAOYSA-N
MW362.22 g/mol
LogP2.37
Rot. Bonds6

About N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid

N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid (PubChem CID 2934139) has the molecular formula C14H20BrNO5 and a molecular weight of 362.22 g/mol. Its IUPAC name is N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid.

Molecular Properties

Compound NameN-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid
PubChem CID2934139
Molecular FormulaC14H20BrNO5
Molecular Weight362.22 g/mol
Exact Mass361.05
IUPAC NameN-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid
SMILESCCC(C)NCCOc1cccc(Br)c1.O=C(O)C(=O)O
InChIInChI=1S/C12H18BrNO.C2H2O4/c1-3-10(2)14-7-8-15-12-6-4-5-11(13)9-12;3-1(4)2(5)6/h4-6,9-10,14H,3,7-8H2,1-2H3;(H,3,4)(H,5,6)
InChIKeySJAIEMATEQQCBZ-UHFFFAOYSA-N
XLogP2.37
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.22
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid?
The IUPAC name of N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid (CID 2934139) is N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid.
What is the SMILES notation for N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid?
The canonical SMILES for N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid is CCC(C)NCCOc1cccc(Br)c1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid?
The InChIKey is SJAIEMATEQQCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO.C2H2O4/c1-3-10(2)14-7-8-15-12-6-4-5-11(13)9-12;3-1(4)2(5)6/h4-6,9-10,14H,3,7-8H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid?
N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid has a molecular weight of 362.22 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromophenoxy)ethyl]butan-2-amine;oxalic acid is sourced from PubChem (CID 2934139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).